Structure Database (LMSD)

Common Name
Quercetin 3-(6''-caffeoylsophoroside)-7-rhamnoside
Systematic Name
Synonyms
LM ID
LMPK12112269
Formula
C42H46O24
Exact Mass
Calculate m/z
934.23791
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Flavones and Flavonols [PK1211]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Viridiplantae (#33090)
Flavonoid imported from http://metabolomics.jp/

String Representations

InChiKey (Click to copy)
BNYDLXBTNLOWPZ-VWXBVBANSA-N
InChi (Click to copy)
InChI=1S/C42H46O24/c1-14-28(50)32(54)35(57)40(60-14)61-17-10-22(48)27-23(11-17)62-37(16-4-6-19(45)21(47)9-16)38(31(27)53)65-42-39(66-41-36(58)33(55)29(51)24(12-43)63-41)34(56)30(52)25(64-42)13-59-26(49)7-3-15-2-5-18(44)20(46)8-15/h2-11,14,24-25,28-30,32-36,39-48,50-52,54-58H,12-13H2,1H3/b7-3+/t14-,24+,25+,28-,29+,30+,32+,33-,34-,35+,36+,39+,40-,41-,42-/m0/s1
SMILES (Click to copy)
C1(O[C@H]2[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O2)=CC2OC(C3C=C(O)C(O)=CC=3)=C(O[C@H]3[C@H](O[C@H]4[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O4)[C@@H](O)[C@H](O)[C@@H](COC(/C=C/C4C=CC(O)=C(O)C=4)=O)O3)C(=O)C=2C(O)=C1

Other Databases

METABOLOMICS ID
FL5FACGS0116
PubChem CID
44259313

Calculated Physicochemical Properties

Heavy Atoms 66
Rings 7
Aromatic Rings 4
Rotatable Bonds 13
Van der Waals Molecular Volume 781.68
Topological Polar Surface Area 401.32
Hydrogen Bond Donors 14
Hydrogen Bond Acceptors 24
logP 3.23
Molar Refractivity 224.37

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Created at
-
Updated at
10th Dec 2021